pyrifenox_Z_CONF31_octanol

Title:	pyrifenox_Z_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434307
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
pyrifenox_Z_CONF31_octanol
Cl	-0.692294	0.163252	-2.448705
Cl	-5.331521	-0.888235	0.028622
O	0.864132	-2.207994	0.322626
N	1.435281	-0.971132	0.369824
N	4.488025	1.979182	1.769199
C	1.061261	1.394119	0.349300
C	0.588659	-0.030771	0.294661
C	-0.875314	-0.254208	0.211646
C	2.549519	1.546631	0.422812
C	-1.562935	-0.171069	-0.991648
C	-1.599494	-0.550249	1.361646
C	3.359857	1.387704	-0.694992
C	3.175740	1.841230	1.627054
C	-2.933931	-0.359871	-1.065082
C	-2.968565	-0.746806	1.319803
C	-3.622108	-0.647484	0.101508
C	4.730328	1.530750	-0.561423
C	5.246632	1.823633	0.692340
C	1.859635	-3.204991	0.442083
H	0.665458	1.926835	-0.520528
H	0.590623	1.868788	1.215871
H	-1.083228	-0.625947	2.309865
H	2.924040	1.158590	-1.660263
H	2.578571	1.975925	2.524164
H	-3.450204	-0.289433	-2.012342
H	-3.513692	-0.976842	2.224566
H	5.390984	1.417478	-1.410259
H	6.315893	1.939574	0.830693
H	1.335474	-4.159117	0.421233
H	2.407129	-3.124797	1.384272
H	2.570092	-3.175127	-0.387721

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C10	1.729971
Cl2	C16	1.727821
O3	N4	1.363182
O3	C19	1.413966
N4	C7	1.267556
N5	C13	1.327150
N5	C18	1.326388
C6	C9	1.497857
C6	H20	1.094096
C6	C7	1.502215
C6	H21	1.094420
C7	C8	1.483251
C8	C10	1.388399
C8	C11	1.390891
C9	C13	1.388935
C9	C12	1.389745
C10	C14	1.385882
C11	C15	1.383742
C11	H22	1.082303
C12	H23	1.083595
C12	C17	1.384375
C13	H24	1.086075
C14	H25	1.081111
C14	C16	1.384645
C15	H26	1.081053
C15	C16	1.386083
C17	H27	1.081582
C17	C18	1.387181
C18	H28	1.084391
C19	H30	1.092658
C19	H29	1.088823
C19	H31	1.092802

Solvation input


CPCM Dielectric	-0.02058839Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1645.86339908	Eh
Nuclear Repulsion	1582.11347968	Eh
Electronic Energy	-3227.97687876	Eh
One Electron Energy	-5400.08114825	Eh
Two Electron Energy	2172.10426949	Eh
Potential Energy	-3287.31901673	Eh
Kinetic Energy	1641.45561765	Eh
Virial Ratio	2.00268529
Dispersion correction	-0.014580581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.58537	-24.05405	-0.46867
y	-0.80850	0.53876	-0.26974
z	7.98399	-8.33128	-0.34729
μ [Debye]			1.63353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86339908	Eh
Final Single Point Energy	-1645.87797966
CPCM Dielectric	-0.02058839	Eh
Nuclear Repulsion	1582.11347968	Eh
Dispersion correction	-0.014580581	Eh

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